5-fluoro-2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 862240
• Molecular Formular: C19H24FN5
• Molecular Mass: 341.4257632
• Monoisotopic Mass: 341.20157401
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCCn2ncc(c2)C)CCCC1
• Canonical SMILES: Cc1cnn(c1)CCCN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H24FN5/c1-14-12-21-25(13-14)10-4-9-24-8-3-2-5-18(24)19-22-16-7-6-15(20)11-17(16)23-19/h6-7,11-13,18H,2-5,8-10H2,1H3,(H,22,23)
• InChIKey: HXUWWOFUZYGIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[3-(4-methylpyrazol-1-yl)propyl]piperidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0810981
• LogD (pH = 7.4): 2.7899253
• Log P: 3.2820537
• Molar Refractivity: 107.8409 cm^3
• Polarizability: 37.90647 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.52
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5